UnixJunkie

FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

bisec-tree

Bisector tree implementation in OCaml

molenc

MolEnc: a molecular encoder using rdkit and OCaml.

hts_shrink

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

linwrap

Wrapper on top of liblinear-tools

MMO

Molecular Mechanics in OCaml

vdW_grid_bench

Van der Waals 3D grid initialization benchmark

aricomp

an arithmetic compressor

rdkit

The official sources for the RDKit library

ASKCOS

Software package for computer aided synthesis planning

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

opam-repository

Package descriptions for OPAM

ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

alchemlyb

the simple alchemistry library

benchmark_map4

Benchmarking the MAP4 fingerprint in regression models

crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

dcekit

DCEKit (Data Chemical Engineering toolKit)

EquiReact

facile

FaCiLe a constraint programming library on integer and integer set finite domains written in OCaml

faiss

A library for efficient similarity search and clustering of dense vectors.

gauche

A Library for Gaussian Processes in Chemistry

MLKRR

Code for the Metric Learning for Kernel Ridge Regression algorithm

molecular_time_series

Code and datasets from the publication https://chemrxiv.org/engage/chemrxiv/article-details/6406049e6642bf8c8f10e189

MoleculeACE

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

molflux

A foundational package for molecular predictive modelling

overlapping_assays

Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

peptide-tools

Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

UGM_2023

Materials from the 2023 RDKit UGM